Natural Product: NPC64913

Natural Product ID:  NPC64913
Common Name:   n.a.
IUPAC Name:  
Synonyms:  
Molecular Formula:   C22H28O8
Standard InCHIKey:  YWFWDFNNMSZVOA-JXRWWANWSA-N
Standard InCHI:  InChI=1S/C22H28O8/c1-12(2)19(24)28-16-9-13(3)22(26-6)8-7-21(5,30-22)10-17-18(16)15(20(25)29-17)11-27-14(4)23/h10,13,16H,1,7-9,11H2,2-6H3/b17-10+/t13-,16+,21-,22+/m1/s1
Canonical SMILES:  CO[C@@]12CC[C@](O1)(C)/C=C/1C(=C(C(=O)O1)COC(=O)C)[C@H](C[C@H]2C)OC(=O)C(=C)C
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

Organism ID Organism Name Taxonomy Level Family SuperKingdom Isolation Part Collection Location Collection Time Reference
NPO33276 vernonia cinerea Species Asteraceae Eukaryota Flowers PMID[22850207]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT71 Cell Line HEK293 Homo sapiens Survival = 39.1 % Open TG-GATES in vivo data: Hematology
NPT2 Others Unspecified IC50 = 13600 nM Open TG-GATES in vivo data: Hematology
NPT113 Cell Line RAW264.7 Mus musculus IC50 = 1500 nM PubChem BioAssay data set
NPT113 Cell Line RAW264.7 Mus musculus Inhibition = 98.8 % 671455
NPT2 Others Unspecified Inhibition = 94.2 % 23368966
NPT113 Cell Line RAW264.7 Mus musculus Survival = 6.3 % 21865046

  Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

●  The left chart: Distribution of similarity level between NPC64913 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
1.0 High Similarity NPC242877
0.9535 High Similarity NPC175842
0.9535 High Similarity NPC32494
0.9318 High Similarity NPC470521
0.9205 High Similarity NPC59646
0.9091 High Similarity NPC470520
0.8977 High Similarity NPC3436
0.8864 High Similarity NPC225283
0.8804 High Similarity NPC471490
0.8587 High Similarity NPC471492
0.8539 High Similarity NPC260343
0.8409 Intermediate Similarity NPC130030
0.8404 Intermediate Similarity NPC2666
0.8298 Intermediate Similarity NPC473333
0.8105 Intermediate Similarity NPC301596
0.8105 Intermediate Similarity NPC299396
0.8021 Intermediate Similarity NPC471462
0.7917 Intermediate Similarity NPC172998
0.7812 Intermediate Similarity NPC234339
0.7812 Intermediate Similarity NPC273197
0.7717 Intermediate Similarity NPC204048
0.7711 Intermediate Similarity NPC232812
0.7708 Intermediate Similarity NPC474338
0.77 Intermediate Similarity NPC189609
0.77 Intermediate Similarity NPC291500
0.77 Intermediate Similarity NPC140591
0.77 Intermediate Similarity NPC303653
0.77 Intermediate Similarity NPC197835
0.7619 Intermediate Similarity NPC64234
0.7619 Intermediate Similarity NPC37929
0.7596 Intermediate Similarity NPC38154
0.7582 Intermediate Similarity NPC475947
0.7579 Intermediate Similarity NPC80875
0.7556 Intermediate Similarity NPC141810
0.7553 Intermediate Similarity NPC469653
0.7553 Intermediate Similarity NPC469628
0.7553 Intermediate Similarity NPC475906
0.7553 Intermediate Similarity NPC471047
0.7553 Intermediate Similarity NPC469631
0.7553 Intermediate Similarity NPC471956
0.7526 Intermediate Similarity NPC140543
0.7423 Intermediate Similarity NPC471483
0.7423 Intermediate Similarity NPC189651
0.7423 Intermediate Similarity NPC475098
0.74 Intermediate Similarity NPC187268
0.7386 Intermediate Similarity NPC123360
0.7386 Intermediate Similarity NPC301525
0.7368 Intermediate Similarity NPC475902
0.7363 Intermediate Similarity NPC281949
0.7363 Intermediate Similarity NPC301477
0.7363 Intermediate Similarity NPC25684
0.7356 Intermediate Similarity NPC474758
0.7347 Intermediate Similarity NPC476267
0.734 Intermediate Similarity NPC107787
0.734 Intermediate Similarity NPC469483
0.7333 Intermediate Similarity NPC617
0.732 Intermediate Similarity NPC158061
0.7312 Intermediate Similarity NPC41856
0.7312 Intermediate Similarity NPC115786
0.7303 Intermediate Similarity NPC10572
0.7303 Intermediate Similarity NPC68156
0.7303 Intermediate Similarity NPC97516
0.7303 Intermediate Similarity NPC471225
0.73 Intermediate Similarity NPC153559
0.7294 Intermediate Similarity NPC265574
0.7294 Intermediate Similarity NPC470693
0.7283 Intermediate Similarity NPC173609
0.7273 Intermediate Similarity NPC329826
0.7273 Intermediate Similarity NPC469414
0.7263 Intermediate Similarity NPC475703
0.7262 Intermediate Similarity NPC472266
0.7245 Intermediate Similarity NPC156553
0.7234 Intermediate Similarity NPC78089
0.7234 Intermediate Similarity NPC471185
0.7234 Intermediate Similarity NPC215364
0.7228 Intermediate Similarity NPC279561
0.7228 Intermediate Similarity NPC473307
0.7228 Intermediate Similarity NPC124181
0.7228 Intermediate Similarity NPC90819
0.7228 Intermediate Similarity NPC203627
0.7212 Intermediate Similarity NPC305157
0.7212 Intermediate Similarity NPC307846
0.7209 Intermediate Similarity NPC469660
0.7204 Intermediate Similarity NPC475989
0.7204 Intermediate Similarity NPC475714
0.72 Intermediate Similarity NPC288350
0.72 Intermediate Similarity NPC173329
0.72 Intermediate Similarity NPC230800
0.7188 Intermediate Similarity NPC476805
0.7188 Intermediate Similarity NPC475819
0.7176 Intermediate Similarity NPC276290
0.7174 Intermediate Similarity NPC471325
0.7174 Intermediate Similarity NPC42470
0.7172 Intermediate Similarity NPC473330
0.7172 Intermediate Similarity NPC469632
0.7172 Intermediate Similarity NPC473316
0.7172 Intermediate Similarity NPC256368
0.7159 Intermediate Similarity NPC476355
0.7159 Intermediate Similarity NPC470686
0.7158 Intermediate Similarity NPC284902
0.7158 Intermediate Similarity NPC305475
0.7158 Intermediate Similarity NPC475461
0.7158 Intermediate Similarity NPC279859
0.7158 Intermediate Similarity NPC261721
0.7158 Intermediate Similarity NPC50637
0.7158 Intermediate Similarity NPC471480
0.7158 Intermediate Similarity NPC38576
0.7157 Intermediate Similarity NPC469864
0.7157 Intermediate Similarity NPC469872
0.7143 Intermediate Similarity NPC166110
0.7143 Intermediate Similarity NPC191233
0.7143 Intermediate Similarity NPC261607
0.7143 Intermediate Similarity NPC270126
0.7143 Intermediate Similarity NPC111114
0.7143 Intermediate Similarity NPC178277
0.7143 Intermediate Similarity NPC300312
0.7143 Intermediate Similarity NPC70595
0.7143 Intermediate Similarity NPC74103
0.7143 Intermediate Similarity NPC150978
0.7143 Intermediate Similarity NPC284185
0.7143 Intermediate Similarity NPC123177
0.7113 Intermediate Similarity NPC166919
0.7111 Intermediate Similarity NPC171204
0.7111 Intermediate Similarity NPC315394
0.7111 Intermediate Similarity NPC476794
0.7111 Intermediate Similarity NPC141789
0.7111 Intermediate Similarity NPC476028
0.7111 Intermediate Similarity NPC470240
0.71 Intermediate Similarity NPC291709
0.71 Intermediate Similarity NPC241407
0.71 Intermediate Similarity NPC471141
0.7097 Intermediate Similarity NPC474028
0.7097 Intermediate Similarity NPC35556
0.7097 Intermediate Similarity NPC474439
0.7087 Intermediate Similarity NPC98859
0.7087 Intermediate Similarity NPC469851
0.7087 Intermediate Similarity NPC219038
0.7087 Intermediate Similarity NPC4637
0.7083 Intermediate Similarity NPC478144
0.7083 Intermediate Similarity NPC478145
0.7083 Intermediate Similarity NPC160138
0.7083 Intermediate Similarity NPC471739
0.7083 Intermediate Similarity NPC476600
0.7079 Intermediate Similarity NPC329852
0.7071 Intermediate Similarity NPC248193
0.7065 Intermediate Similarity NPC281132
0.7065 Intermediate Similarity NPC223904
0.7059 Intermediate Similarity NPC474440
0.7059 Intermediate Similarity NPC208233
0.7053 Intermediate Similarity NPC470755
0.7053 Intermediate Similarity NPC255307
0.7048 Intermediate Similarity NPC471143
0.7048 Intermediate Similarity NPC477510
0.7041 Intermediate Similarity NPC475995
0.7041 Intermediate Similarity NPC474098
0.7041 Intermediate Similarity NPC475748
0.7041 Intermediate Similarity NPC253144
0.7041 Intermediate Similarity NPC312042
0.7033 Intermediate Similarity NPC474005
0.7033 Intermediate Similarity NPC128276
0.703 Intermediate Similarity NPC16967
0.703 Intermediate Similarity NPC35498
0.7024 Intermediate Similarity NPC220766
0.7021 Intermediate Similarity NPC318468
0.7021 Intermediate Similarity NPC474193
0.7021 Intermediate Similarity NPC12283
0.7021 Intermediate Similarity NPC170286
0.7021 Intermediate Similarity NPC53867
0.7019 Intermediate Similarity NPC471599
0.701 Intermediate Similarity NPC472378
0.701 Intermediate Similarity NPC233997
0.7 Intermediate Similarity NPC477131
0.7 Intermediate Similarity NPC167219
0.7 Intermediate Similarity NPC191521
0.7 Intermediate Similarity NPC235906
0.7 Intermediate Similarity NPC474247
0.6989 Remote Similarity NPC184208
0.6989 Remote Similarity NPC325031
0.6989 Remote Similarity NPC112868
0.6989 Remote Similarity NPC474894
0.6989 Remote Similarity NPC471552
0.6989 Remote Similarity NPC473339
0.6989 Remote Similarity NPC8538
0.6989 Remote Similarity NPC59994
0.6989 Remote Similarity NPC315731
0.6989 Remote Similarity NPC475481
0.6989 Remote Similarity NPC79277
0.6989 Remote Similarity NPC78677
0.6979 Remote Similarity NPC162071
0.6979 Remote Similarity NPC291712
0.6979 Remote Similarity NPC150755
0.697 Remote Similarity NPC2882
0.697 Remote Similarity NPC193396
0.697 Remote Similarity NPC20713
0.697 Remote Similarity NPC32944
0.6966 Remote Similarity NPC259599
0.6966 Remote Similarity NPC294434
0.6966 Remote Similarity NPC15499
0.6966 Remote Similarity NPC140287
0.6966 Remote Similarity NPC117746

  Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

●  The left chart: Distribution of similarity level between NPC64913 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7041 Intermediate Similarity NPD7838 Discovery
0.6915 Remote Similarity NPD5209 Approved
0.6893 Remote Similarity NPD8029 Clinical (unspecified phase)
0.6824 Remote Similarity NPD2685 Clinical (unspecified phase)
0.6765 Remote Similarity NPD1698 Clinical (unspecified phase)
0.6759 Remote Similarity NPD7899 Clinical (unspecified phase)
0.66 Remote Similarity NPD1695 Approved
0.6571 Remote Similarity NPD4225 Approved
0.6562 Remote Similarity NPD4752 Clinical (unspecified phase)
0.6429 Remote Similarity NPD6400 Clinical (unspecified phase)
0.6396 Remote Similarity NPD6686 Approved
0.6373 Remote Similarity NPD6698 Approved
0.6373 Remote Similarity NPD46 Approved
0.6364 Remote Similarity NPD1733 Clinical (unspecified phase)
0.6355 Remote Similarity NPD6648 Approved
0.6346 Remote Similarity NPD5282 Discontinued
0.6327 Remote Similarity NPD7154 Phase 3
0.6311 Remote Similarity NPD7983 Approved
0.63 Remote Similarity NPD4249 Approved
0.6238 Remote Similarity NPD4250 Approved
0.6238 Remote Similarity NPD4251 Approved
0.6226 Remote Similarity NPD7839 Suspended
0.6214 Remote Similarity NPD5785 Approved
0.62 Remote Similarity NPD1694 Approved
0.62 Remote Similarity NPD6082 Clinical (unspecified phase)
0.6167 Remote Similarity NPD7503 Approved
0.614 Remote Similarity NPD6371 Approved
0.6095 Remote Similarity NPD5779 Approved
0.6095 Remote Similarity NPD5778 Approved
0.6087 Remote Similarity NPD8413 Clinical (unspecified phase)
0.604 Remote Similarity NPD5363 Approved
0.6034 Remote Similarity NPD6053 Discontinued
0.6033 Remote Similarity NPD8516 Approved
0.6033 Remote Similarity NPD8517 Approved
0.6033 Remote Similarity NPD8515 Approved
0.6033 Remote Similarity NPD8513 Phase 3
0.602 Remote Similarity NPD4821 Approved
0.602 Remote Similarity NPD5790 Clinical (unspecified phase)
0.602 Remote Similarity NPD4822 Approved
0.602 Remote Similarity NPD4820 Approved
0.602 Remote Similarity NPD4819 Approved
0.6 Remote Similarity NPD7637 Suspended
0.6 Remote Similarity NPD5344 Discontinued
0.6 Remote Similarity NPD8039 Approved
0.5962 Remote Similarity NPD6101 Approved
0.5962 Remote Similarity NPD5764 Clinical (unspecified phase)
0.5917 Remote Similarity NPD7328 Approved
0.5917 Remote Similarity NPD7327 Approved
0.5902 Remote Similarity NPD8033 Approved
0.5876 Remote Similarity NPD4756 Discovery
0.5868 Remote Similarity NPD7516 Approved
0.5862 Remote Similarity NPD2067 Discontinued
0.5849 Remote Similarity NPD6411 Approved
0.5842 Remote Similarity NPD5362 Discontinued
0.5833 Remote Similarity NPD7505 Discontinued
0.5827 Remote Similarity NPD7319 Approved
0.582 Remote Similarity NPD8294 Approved
0.582 Remote Similarity NPD8377 Approved
0.5816 Remote Similarity NPD4271 Approved
0.5816 Remote Similarity NPD4268 Approved
0.581 Remote Similarity NPD6051 Approved
0.5806 Remote Similarity NPD7829 Approved
0.5806 Remote Similarity NPD7830 Approved
0.58 Remote Similarity NPD5369 Approved
0.5794 Remote Similarity NPD8074 Phase 3
0.5778 Remote Similarity NPD5325 Clinical (unspecified phase)
0.5772 Remote Similarity NPD8378 Approved
0.5772 Remote Similarity NPD8380 Approved
0.5772 Remote Similarity NPD8296 Approved
0.5772 Remote Similarity NPD8379 Approved
0.5772 Remote Similarity NPD8335 Approved
0.5758 Remote Similarity NPD7966 Clinical (unspecified phase)
0.5743 Remote Similarity NPD4270 Approved
0.5743 Remote Similarity NPD4269 Approved
0.5714 Remote Similarity NPD7507 Approved
0.5702 Remote Similarity NPD7115 Discovery
0.5686 Remote Similarity NPD5332 Approved
0.5686 Remote Similarity NPD5331 Approved
0.5676 Remote Similarity NPD7638 Approved
0.5673 Remote Similarity NPD5786 Approved
0.5644 Remote Similarity NPD4790 Discontinued
0.5631 Remote Similarity NPD7338 Clinical (unspecified phase)
0.563 Remote Similarity NPD6882 Approved
0.563 Remote Similarity NPD969 Suspended
0.5625 Remote Similarity NPD7640 Approved
0.5625 Remote Similarity NPD7639 Approved
0.5618 Remote Similarity NPD1145 Discontinued
0.5607 Remote Similarity NPD5207 Approved
0.5603 Remote Similarity NPD5954 Clinical (unspecified phase)

Structure

External Identifiers

PubChem CID   70688595
ChEMBL   CHEMBL2062867
ZINC  

Physicochemical Properties

Molecular Weight:  420.18
ALogP:  1.2746
MLogP:  3
XLogP:  2.313
# Rotatable Bonds:  12
Polar Surface Area:  97.36
# H-Bond Aceptor:  8
# H-Bond Donor:  0
# Rings:  3
# Heavy Atoms:  30

Download Data

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General Info & Identifiers & Properties  
Structure MOL file  
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Biological Activities  
Similar NPs/Drugs